N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide

C19H18F2N2O4 — CID 51192543

IUPACN-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18F2N2O4/c20-13-4-5-14(15(21)9-13)19(25)22-7-1-2-18(24)23-10-12-3-6-16-17(8-12)27-11-26-16/h3-6,8-9H,1-2,7,10-11H2,(H,22,25)(H,23,24)
InChIKeyIDOKUCRVYWEING-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.52
Rot. Bonds7

About N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide

N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 51192543) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID51192543
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC NameN-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18F2N2O4/c20-13-4-5-14(15(21)9-13)19(25)22-7-1-2-18(24)23-10-12-3-6-16-17(8-12)27-11-26-16/h3-6,8-9H,1-2,7,10-11H2,(H,22,25)(H,23,24)
InChIKeyIDOKUCRVYWEING-UHFFFAOYSA-N
XLogP2.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
2,4-difluoro-N-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]benzamide
CID 46424834
N-[4-(benzylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 29414441
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110298086
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
6-amino-N-(1,3-benzodioxol-5-ylmethyl)hexanamide
CID 42764530
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-difluoroanilino)acetamide
CID 108998869
N-[4-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-4-oxobutyl]-2,4-difluorobenzamide
CID 41483998
N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55800405

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide (CID 51192543) is N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide is O=C(CCCNC(=O)c1ccc(F)cc1F)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is IDOKUCRVYWEING-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c20-13-4-5-14(15(21)9-13)19(25)22-7-1-2-18(24)23-10-12-3-6-16-17(8-12)27-11-26-16/h3-6,8-9H,1-2,7,10-11H2,(H,22,25)(H,23,24).
What are the key properties of N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 376.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 51192543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).